Porovnání odhadových metod pro určení výparné entalpie a výparné entropie čistých organických látek

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F44555601%3A13440%2F04%3A00004218" target="_blank" >RIV/44555601:13440/04:00004218 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Comparison of estimation methods for vaporizationenthalpy and entropy determination of pure roganic comounds

Popis výsledku v původním jazyce

A new group contribution method approach1 we have applied for estimation of vaporization enthalpy and entropy and of pure organic compounds. This method consists in performing the estimation at three levels. The first level uses simple group contributions that enable a description of a wide variety of organic compounds. However, the first level contributions are not capable of capturing the proximity effect and differences between isomers. For this reason this level is able to correctly estimate valuesfor only simple and monofunctional compounds. The second and third levels therefore involve the bigger and more complex groups that permit a better description of polyfunctional compounds, differentiation between isomers and also the capturing of the proximity effect. As a result this method is able to distinguish between some isomers, which is its unique feature in comparison with other common group contribution methods. The original method1 was modified and extended about 30 new groups

Název v anglickém jazyce

Comparison of estimation methods for vaporizationenthalpy and entropy determination of pure roganic comounds

Popis výsledku anglicky

A new group contribution method approach1 we have applied for estimation of vaporization enthalpy and entropy and of pure organic compounds. This method consists in performing the estimation at three levels. The first level uses simple group contributions that enable a description of a wide variety of organic compounds. However, the first level contributions are not capable of capturing the proximity effect and differences between isomers. For this reason this level is able to correctly estimate valuesfor only simple and monofunctional compounds. The second and third levels therefore involve the bigger and more complex groups that permit a better description of polyfunctional compounds, differentiation between isomers and also the capturing of the proximity effect. As a result this method is able to distinguish between some isomers, which is its unique feature in comparison with other common group contribution methods. The original method1 was modified and extended about 30 new groups

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

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Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2004

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Chemické listy

ISSN

0009-2770

e-ISSN

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Svazek periodika

98

Číslo periodika v rámci svazku

8

Stát vydavatele periodika

CZ - Česká republika

Počet stran výsledku

2

Strana od-do

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Kód UT WoS článku

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EID výsledku v databázi Scopus

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